# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 17:15:59 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(cc23)[C@@H](O)c4ccc(F)cc4)[C@H](CN1)CN5[C@H](C)COC[C@H]5C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 FUK  FUK  2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone  ligand  81  39  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FUK
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 FUK  C1   C  CH3   0  -0.668  -5.7045   1.0143  -2.9082
 FUK  C2   C  CH1   0  -0.122  -4.7719   0.3953  -1.8818
 FUK  C3   C  CH2   0  -0.260  -3.3789   1.0049  -1.9695
 FUK  N4   N  NT    0  -0.425  -2.4621   0.4105  -1.0059
 FUK  C5   C  CH2   0  -0.441  -1.1899   1.0830  -1.0284
 FUK  C6   C  C     0   0.553  -1.1871   2.3730  -0.2262
 FUK  C10  C  CR5   0  -0.166   1.5074   4.1472   1.5147
 FUK  C11  C  CH3   0  -0.645   2.1400   5.5327   1.4731
 FUK  C12  C  CH3   0  -0.650   1.4851   3.6102   2.9489
 FUK  C13  C  CR56  0   0.190   2.2263   3.1626   0.6312
 FUK  C15  C  CR16  0  -0.170   3.9984   2.0036  -0.1730
 FUK  C16  C  CR6   0  -0.023   3.1968   1.2629  -1.0229
 FUK  C19  C  CH1   0  -0.058   3.7420   0.1829  -1.9361
 FUK  C21  C  CR6   0   0.076   2.9718  -1.1102  -1.7567
 FUK  C22  C  CR16  0  -0.305   2.4763  -1.7965  -2.8583
 FUK  C23  C  CR16  0  -0.392   1.7969  -2.9991  -2.7099
 FUK  C24  C  CR6   0   0.522   1.6322  -3.5058  -1.4374
 FUK  C26  C  CR16  0  -0.397   2.1122  -2.8539  -0.3165
 FUK  C27  C  CR16  0  -0.263   2.7786  -1.6510  -0.4864
 FUK  C28  C  CH1   0  -0.061  -2.3671  -1.0388  -1.2047
 FUK  C31  C  CH1   0  -0.132  -1.7037  -0.6492   1.9018
 FUK  C35  C  CH2   0  -0.158  -2.3026  -3.0541   3.2076
 FUK  C36  C  CH1   0  -0.080  -1.5522  -3.0705   1.8773
 FUK  C37  C  CH3   0  -0.705  -1.9300  -4.3620   1.1616
 FUK  C38  C  CH2   0  -0.292  -3.7724  -1.6412  -1.1328
 FUK  O7   O  O     0  -0.462  -2.2084   2.9132   0.1539
 FUK  N8   N  NR5   0  -0.609   0.0272   2.9193   0.0791
 FUK  C9   C  CH2   0  -0.265   0.0950   4.1404   0.8979
 FUK  N14  N  N     0  -0.399   3.5174   2.9513   0.6402
 FUK  C17  C  CR16  0  -0.225   1.8233   1.5196  -1.0493
 FUK  C18  C  CR56  0   0.362   1.3217   2.4647  -0.1778
 FUK  O20  O  OH1   0  -0.644   5.1274  -0.0105  -1.7965
 FUK  F25  F  F     0  -0.315   0.9698  -4.6636  -1.2783
 FUK  C29  C  CH2   0  -0.335  -1.4519  -1.8036  -0.2377
 FUK  N30  N  NT    0  -0.423  -1.9182  -1.8712   1.1304
 FUK  C33  C  CH2   0  -0.175  -2.5127  -0.7514   3.1837
 FUK  O34  O  O2    0  -0.486  -2.1203  -1.8708   3.9445
 FUK  N39  N  NH1   0  -0.579  -4.7372  -1.0507  -2.0398
 FUK  H41  H  HCH3  0   0.218  -5.3611   0.8090  -3.9250
 FUK  H42  H  HCH3  0   0.235  -6.7134   0.6135  -2.8082
 FUK  H40  H  HCH3  0   0.229  -5.7582   2.0967  -2.7879
 FUK  H43  H  HCH1  0   0.221  -5.1600   0.6039  -0.8777
 FUK  H44  H  HCH2  0   0.178  -3.0032   0.8767  -3.0031
 FUK  H45  H  HCH2  0   0.242  -3.4418   2.0767  -1.7840
 FUK  H46  H  HCH2  0   0.261  -0.4268   0.4348  -0.6038
 FUK  H47  H  HCH2  0   0.267  -0.8542   1.3099  -2.0553
 FUK  H51  H  HCH3  0   0.234   2.1886   5.9158   0.4530
 FUK  H52  H  HCH3  0   0.238   1.5608   6.2376   2.0715
 FUK  H50  H  HCH3  0   0.237   3.1535   5.5047   1.8731
 FUK  H55  H  HCH3  0   0.239   2.4991   3.5069   3.3366
 FUK  H53  H  HCH3  0   0.240   0.9359   4.2887   3.6037
 FUK  H54  H  HCH3  0   0.238   1.0043   2.6317   3.0022
 FUK  H56  H  HCR6  0   0.257   5.0686   1.8428  -0.1358
 FUK  H58  H  HCH1  0   0.275   3.5998   0.5180  -2.9688
 FUK  H60  H  HCR6  0   0.269   2.6134  -1.3886  -3.8523
 FUK  H61  H  HCR6  0   0.282   1.4050  -3.5271  -3.5693
 FUK  H62  H  HCR6  0   0.282   1.9564  -3.2705   0.6701
 FUK  H63  H  HCR6  0   0.269   3.1391  -1.1291   0.3927
 FUK  H64  H  HCH1  0   0.193  -1.9633  -1.2510  -2.2147
 FUK  H67  H  HCH1  0   0.261  -2.1415   0.1676   1.3257
 FUK  H74  H  HCH2  0   0.190  -3.3728  -3.2136   3.0008
 FUK  H73  H  HCH2  0   0.229  -1.9545  -3.8796   3.8317
 FUK  H75  H  HCH1  0   0.199  -0.4699  -3.1076   2.0913
 FUK  H76  H  HCH3  0   0.231  -2.9554  -4.3156   0.7909
 FUK  H77  H  HCH3  0   0.238  -1.2723  -4.5968   0.3271
 FUK  H78  H  HCH3  0   0.240  -1.8607  -5.2011   1.8562
 FUK  H80  H  HCH2  0   0.225  -3.7041  -2.7126  -1.3371
 FUK  H79  H  HCH2  0   0.228  -4.1379  -1.5361  -0.1091
 FUK  H48  H  HCH2  0   0.265  -0.6850   4.1317   1.6562
 FUK  H49  H  HCH2  0   0.264  -0.0642   5.0117   0.2573
 FUK  H57  H  HCR6  0   0.273   1.2076   0.9742  -1.7482
 FUK  H59  H  HOH1  0   0.452   5.3044  -0.4506  -0.9574
 FUK  H65  H  HCH2  0   0.255  -1.4281  -2.8131  -0.6447
 FUK  H66  H  HCH2  0   0.220  -0.4078  -1.4643  -0.3216
 FUK  H71  H  HCH2  0   0.227  -2.3646   0.1336   3.8059
 FUK  H72  H  HCH2  0   0.208  -3.5811  -0.8155   2.9313
 FUK  H81  H  HNH1  0   0.330  -4.4600  -1.2596  -2.9947
 FUK  C32  C  CH3   0  -0.704  -0.2390  -0.3152   2.2124
 FUK  H68  H  HCH3  0   0.234   0.1871  -0.9784   2.9651
 FUK  H69  H  HCH3  0   0.222   0.4041  -0.3736   1.3322
 FUK  H70  H  HCH3  0   0.237  -0.1645   0.7033   2.5977

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 FUK  N39  C38  single    1.450  0.020  1.450
 FUK  N39  C2   single    1.455  0.020  1.455
 FUK  C1   C2   single    1.519  0.020  1.519
 FUK  C38  C28  single    1.531  0.020  1.531
 FUK  C2   C3   single    1.523  0.020  1.523
 FUK  C28  C29  single    1.535  0.020  1.535
 FUK  C28  N4   single    1.466  0.020  1.466
 FUK  C3   N4   single    1.457  0.020  1.457
 FUK  C29  N30  single    1.447  0.020  1.447
 FUK  N4   C5   single    1.439  0.020  1.439
 FUK  C32  C31  single    1.534  0.020  1.534
 FUK  N30  C31  single    1.461  0.020  1.461
 FUK  N30  C36  single    1.459  0.020  1.459
 FUK  C31  C33  single    1.519  0.020  1.519
 FUK  C5   C6   single    1.519  0.020  1.519
 FUK  C36  C37  single    1.524  0.020  1.524
 FUK  C36  C35  single    1.527  0.020  1.527
 FUK  O7   C6   double    1.216  0.020  1.216
 FUK  C6   N8   single    1.366  0.020  1.366
 FUK  C33  O34  single    1.409  0.020  1.409
 FUK  O34  C35  single    1.406  0.020  1.406
 FUK  N8   C9   single    1.472  0.020  1.472
 FUK  N8   C18  single    1.396  0.020  1.396
 FUK  C9   C10  single    1.541  0.020  1.541
 FUK  O20  C19  single    1.406  0.020  1.406
 FUK  C17  C18  aromatic  1.380  0.020  1.380
 FUK  C17  C16  aromatic  1.398  0.020  1.398
 FUK  C18  C13  aromatic  1.400  0.020  1.400
 FUK  C27  C26  aromatic  1.386  0.020  1.386
 FUK  C27  C21  aromatic  1.394  0.020  1.394
 FUK  C26  C24  aromatic  1.383  0.020  1.383
 FUK  C19  C16  single    1.516  0.020  1.516
 FUK  C19  C21  single    1.516  0.020  1.516
 FUK  C16  C15  aromatic  1.383  0.020  1.383
 FUK  C10  C13  single    1.506  0.020  1.506
 FUK  C10  C11  single    1.524  0.020  1.524
 FUK  C10  C12  single    1.532  0.020  1.532
 FUK  C21  C22  aromatic  1.389  0.020  1.389
 FUK  C13  N14  aromatic  1.308  0.020  1.308
 FUK  C24  F25  single    1.343  0.020  1.343
 FUK  C24  C23  aromatic  1.380  0.020  1.380
 FUK  C15  N14  aromatic  1.338  0.020  1.338
 FUK  C22  C23  aromatic  1.389  0.020  1.389
 FUK  C1   H41  single    0.970  0.020  1.090
 FUK  C1   H42  single    0.970  0.020  1.090
 FUK  C1   H40  single    0.970  0.020  1.090
 FUK  C2   H43  single    0.970  0.020  1.090
 FUK  C3   H44  single    0.970  0.020  1.090
 FUK  C3   H45  single    0.970  0.020  1.090
 FUK  C5   H46  single    0.970  0.020  1.090
 FUK  C5   H47  single    0.970  0.020  1.090
 FUK  C11  H51  single    0.970  0.020  1.090
 FUK  C11  H52  single    0.970  0.020  1.090
 FUK  C11  H50  single    0.970  0.020  1.090
 FUK  C12  H55  single    0.970  0.020  1.090
 FUK  C12  H53  single    0.970  0.020  1.090
 FUK  C12  H54  single    0.970  0.020  1.090
 FUK  C15  H56  single    0.930  0.020  1.080
 FUK  C19  H58  single    0.970  0.020  1.090
 FUK  C22  H60  single    0.930  0.020  1.080
 FUK  C23  H61  single    0.930  0.020  1.080
 FUK  C26  H62  single    0.930  0.020  1.080
 FUK  C27  H63  single    0.930  0.020  1.080
 FUK  C28  H64  single    0.970  0.020  1.090
 FUK  C31  H67  single    0.970  0.020  1.090
 FUK  C35  H74  single    0.970  0.020  1.090
 FUK  C35  H73  single    0.970  0.020  1.090
 FUK  C36  H75  single    0.970  0.020  1.090
 FUK  C37  H76  single    0.970  0.020  1.090
 FUK  C37  H77  single    0.970  0.020  1.090
 FUK  C37  H78  single    0.970  0.020  1.090
 FUK  C38  H80  single    0.970  0.020  1.090
 FUK  C38  H79  single    0.970  0.020  1.090
 FUK  C9   H48  single    0.970  0.020  1.090
 FUK  C9   H49  single    0.970  0.020  1.090
 FUK  C17  H57  single    0.930  0.020  1.080
 FUK  O20  H59  single    0.850  0.020  0.980
 FUK  C29  H65  single    0.970  0.020  1.090
 FUK  C29  H66  single    0.970  0.020  1.090
 FUK  C32  H68  single    0.970  0.020  1.090
 FUK  C32  H69  single    0.970  0.020  1.090
 FUK  C32  H70  single    0.970  0.020  1.090
 FUK  C33  H71  single    0.970  0.020  1.090
 FUK  C33  H72  single    0.970  0.020  1.090
 FUK  N39  H81  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 FUK  H40  C1   H42  108.02  3.000
 FUK  H40  C1   H41  107.73  3.000
 FUK  H42  C1   H41  107.89  3.000
 FUK  H40  C1   C2   111.12  3.000
 FUK  H42  C1   C2   110.88  3.000
 FUK  H41  C1   C2   111.06  3.000
 FUK  H43  C2   N39  107.27  3.000
 FUK  H43  C2   C3   107.48  3.000
 FUK  N39  C2   C3   111.70  3.000
 FUK  H43  C2   C1   108.90  3.000
 FUK  C3   C2   C1   111.08  3.000
 FUK  N39  C2   C1   110.26  3.000
 FUK  H45  C3   H44  107.01  3.000
 FUK  H45  C3   N4   108.97  3.000
 FUK  H44  C3   N4   110.89  3.000
 FUK  H45  C3   C2   109.33  3.000
 FUK  H44  C3   C2   108.53  3.000
 FUK  N4   C3   C2   111.97  3.000
 FUK  C28  N4   C5   113.74  3.000
 FUK  C5   N4   C3   110.81  3.000
 FUK  C28  N4   C3   110.76  3.000
 FUK  H47  C5   H46  105.80  3.000
 FUK  H47  C5   C6   108.43  3.000
 FUK  H46  C5   C6   107.38  3.000
 FUK  H47  C5   N4   112.29  3.000
 FUK  H46  C5   N4   109.61  3.000
 FUK  C6   C5   N4   112.97  3.000
 FUK  N8   C6   O7   119.93  3.000
 FUK  N8   C6   C5   117.34  3.000
 FUK  O7   C6   C5   122.73  3.000
 FUK  C9   C10  C13  101.53  3.000
 FUK  C13  C10  C12  109.10  3.000
 FUK  C9   C10  C12  111.09  3.000
 FUK  C12  C10  C11  110.51  3.000
 FUK  C13  C10  C11  112.36  3.000
 FUK  C9   C10  C11  111.94  3.000
 FUK  H50  C11  H52  107.99  3.000
 FUK  H50  C11  H51  108.11  3.000
 FUK  H52  C11  H51  108.04  3.000
 FUK  H50  C11  C10  110.65  3.000
 FUK  H52  C11  C10  110.62  3.000
 FUK  H51  C11  C10  111.31  3.000
 FUK  H54  C12  H53  107.85  3.000
 FUK  H54  C12  H55  107.90  3.000
 FUK  H53  C12  H55  108.27  3.000
 FUK  H54  C12  C10  111.49  3.000
 FUK  H53  C12  C10  110.56  3.000
 FUK  H55  C12  C10  110.65  3.000
 FUK  C18  C13  N14  124.13  3.000
 FUK  N14  C13  C10  124.95  3.000
 FUK  C18  C13  C10  110.89  3.000
 FUK  H56  C15  N14  116.07  3.000
 FUK  H56  C15  C16  120.96  3.000
 FUK  N14  C15  C16  122.98  3.000
 FUK  C17  C16  C19  118.23  3.000
 FUK  C19  C16  C15  122.90  3.000
 FUK  C17  C16  C15  118.87  3.000
 FUK  H58  C19  O20  105.30  3.000
 FUK  H58  C19  C21  107.86  3.000
 FUK  O20  C19  C21  111.82  3.000
 FUK  H58  C19  C16  107.66  3.000
 FUK  C21  C19  C16  110.72  3.000
 FUK  O20  C19  C16  113.12  3.000
 FUK  C27  C21  C22  118.78  3.000
 FUK  C22  C21  C19  120.58  3.000
 FUK  C27  C21  C19  120.61  3.000
 FUK  H60  C22  C23  119.07  3.000
 FUK  H60  C22  C21  119.77  3.000
 FUK  C23  C22  C21  121.15  3.000
 FUK  H61  C23  C24  120.67  3.000
 FUK  H61  C23  C22  120.98  3.000
 FUK  C24  C23  C22  118.35  3.000
 FUK  F25  C24  C26  118.79  3.000
 FUK  F25  C24  C23  118.99  3.000
 FUK  C26  C24  C23  122.22  3.000
 FUK  H62  C26  C27  121.01  3.000
 FUK  H62  C26  C24  120.50  3.000
 FUK  C27  C26  C24  118.49  3.000
 FUK  H63  C27  C26  118.59  3.000
 FUK  H63  C27  C21  120.40  3.000
 FUK  C26  C27  C21  121.01  3.000
 FUK  H64  C28  C29  105.16  3.000
 FUK  H64  C28  C38  107.57  3.000
 FUK  C29  C28  C38  108.76  3.000
 FUK  H64  C28  N4   109.66  3.000
 FUK  C29  C28  N4   116.47  3.000
 FUK  C38  C28  N4   108.85  3.000
 FUK  H67  C31  C33  106.39  3.000
 FUK  H67  C31  C32  109.08  3.000
 FUK  C33  C31  C32  110.63  3.000
 FUK  H67  C31  N30  106.76  3.000
 FUK  C33  C31  N30  108.13  3.000
 FUK  C32  C31  N30  115.41  3.000
 FUK  H73  C35  H74  107.91  3.000
 FUK  H73  C35  O34  107.18  3.000
 FUK  H74  C35  O34  110.26  3.000
 FUK  H73  C35  C36  109.46  3.000
 FUK  H74  C35  C36  108.19  3.000
 FUK  O34  C35  C36  113.69  3.000
 FUK  H75  C36  N30  111.88  3.000
 FUK  H75  C36  C37  107.79  3.000
 FUK  N30  C36  C37  113.19  3.000
 FUK  H75  C36  C35  108.25  3.000
 FUK  C37  C36  C35  107.23  3.000
 FUK  N30  C36  C35  108.28  3.000
 FUK  H78  C37  H77  106.49  3.000
 FUK  H78  C37  H76  107.97  3.000
 FUK  H77  C37  H76  108.46  3.000
 FUK  H78  C37  C36  109.69  3.000
 FUK  H77  C37  C36  113.15  3.000
 FUK  H76  C37  C36  110.88  3.000
 FUK  H79  C38  H80  106.88  3.000
 FUK  H79  C38  N39  108.94  3.000
 FUK  H80  C38  N39  108.90  3.000
 FUK  H79  C38  C28  108.27  3.000
 FUK  H80  C38  C28  108.64  3.000
 FUK  N39  C38  C28  114.92  3.000
 FUK  C18  N8   C9   109.26  3.000
 FUK  C18  N8   C6   130.77  3.000
 FUK  C9   N8   C6   119.81  3.000
 FUK  H49  C9   H48  108.08  3.000
 FUK  H49  C9   N8   109.18  3.000
 FUK  H48  C9   N8   110.38  3.000
 FUK  H49  C9   C10  111.38  3.000
 FUK  H48  C9   C10  112.22  3.000
 FUK  N8   C9   C10  105.57  3.000
 FUK  C15  N14  C13  117.71  3.000
 FUK  H57  C17  C18  123.21  3.000
 FUK  H57  C17  C16  118.69  3.000
 FUK  C18  C17  C16  118.11  3.000
 FUK  C17  C18  N8   132.56  3.000
 FUK  C17  C18  C13  118.13  3.000
 FUK  N8   C18  C13  109.30  3.000
 FUK  H59  O20  C19  109.29  3.000
 FUK  H66  C29  H65  103.68  3.000
 FUK  H66  C29  N30  113.08  3.000
 FUK  H65  C29  N30  108.49  3.000
 FUK  H66  C29  C28  111.32  3.000
 FUK  H65  C29  C28  103.85  3.000
 FUK  N30  C29  C28  115.26  3.000
 FUK  C29  N30  C36  116.20  3.000
 FUK  C36  N30  C31  112.35  3.000
 FUK  C29  N30  C31  114.39  3.000
 FUK  H72  C33  H71  108.05  3.000
 FUK  H72  C33  O34  110.38  3.000
 FUK  H71  C33  O34  107.36  3.000
 FUK  H72  C33  C31  109.13  3.000
 FUK  H71  C33  C31  110.74  3.000
 FUK  O34  C33  C31  111.14  3.000
 FUK  C33  O34  C35  110.45  3.000
 FUK  H81  N39  C38  108.82  3.000
 FUK  H81  N39  C2   108.23  3.000
 FUK  C38  N39  C2   110.65  3.000
 FUK  H70  C32  H69  107.12  3.000
 FUK  H70  C32  H68  107.29  3.000
 FUK  H69  C32  H68  107.10  3.000
 FUK  H70  C32  C31  109.86  3.000
 FUK  H69  C32  C31  112.81  3.000
 FUK  H68  C32  C31  112.37  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 FUK  CONST_01  C16  C17  C18  C13    0.00   0.0  0
 FUK  CONST_02  C16  C15  N14  C13    0.00   0.0  0
 FUK  CONST_03  C18  C17  C16  C15    0.00   0.0  0
 FUK  CONST_04  C18  C13  N14  C15    0.00   0.0  0
 FUK  CONST_05  C24  C26  C27  C21    0.00   0.0  0
 FUK  CONST_06  C24  C23  C22  C21    0.00   0.0  0
 FUK  CONST_07  C26  C27  C21  C22    0.00   0.0  0
 FUK  CONST_08  C26  C24  C23  C22    0.00   0.0  0
 FUK  CONST_09  C27  C26  C24  C23    0.00   0.0  0
 FUK  CONST_10  C27  C21  C22  C23    0.00   0.0  0
 FUK  CONST_11  C17  C18  C13  N14    0.00   0.0  0
 FUK  CONST_12  C17  C16  C15  N14    0.00   0.0  0
 FUK  CONST_13  C18  C17  C16  C19  180.00   0.0  0
 FUK  CONST_14  N14  C15  C16  C19  180.00   0.0  0
 FUK  CONST_15  C26  C27  C21  C19  180.00   0.0  0
 FUK  CONST_16  C23  C22  C21  C19  180.00   0.0  0
 FUK  CONST_17  F25  C24  C23  C22  180.00   0.0  0
 FUK  CONST_18  F25  C24  C26  C27  180.00   0.0  0
 FUK  CONST_19  H57  C17  C18  C13  180.00   0.0  0
 FUK  CONST_20  H56  C15  N14  C13  180.00   0.0  0
 FUK  CONST_21  H62  C26  C27  C21  180.00   0.0  0
 FUK  CONST_22  H61  C23  C22  C21  180.00   0.0  0
 FUK  CONST_23  H63  C27  C21  C22  180.00   0.0  0
 FUK  CONST_24  H60  C22  C23  C24  180.00   0.0  0
 FUK  CONST_25  C9   N8   C6   C5   180.00   0.0  0
 FUK  CONST_26  C18  N8   C6   C5     0.00   0.0  0
 FUK  CONST_27  C9   N8   C6   O7     0.00   0.0  0
 FUK  CONST_28  C18  N8   C6   O7   180.00   0.0  0
 FUK  Var_01    C28  C38  N39  C2   -52.83  30.0  1
 FUK  Var_02    C28  N4   C3   C2    57.87  30.0  1
 FUK  Var_03    C18  N8   C9   C10  -18.30  30.0  1
 FUK  Var_04    C9   N8   C18  C13   11.23  30.0  1
 FUK  Var_05    N8   C9   C10  C13   17.39  30.0  1
 FUK  Var_06    C18  C13  C10  C9   -11.55  30.0  1
 FUK  Var_07    C31  N30  C29  C28  -77.89  30.0  3
 FUK  Var_08    H71  C33  O34  C35  179.19  30.0  1
 FUK  Var_09    H74  C35  O34  C33  -64.54  30.0  1
 FUK  Var_10    C6   C5   N4   C3    81.00  30.0  3
 FUK  Var_11    N8   C6   C5   N4   164.97  30.0  3
 FUK  Var_12    H51  C11  C10  C13   56.25  30.0  3
 FUK  Var_13    H55  C12  C10  C13   62.18  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FUK  chir_01  C2   N39  C1   C3   positiv
 FUK  chir_02  C19  O20  C16  C21  positiv
 FUK  chir_03  C28  N4   C29  C38  negativ
 FUK  chir_04  C31  N30  C32  C33  positiv
 FUK  chir_05  C36  N30  C37  C35  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 FUK  plan-1  C19  0.020
 FUK  plan-1  C21  0.020
 FUK  plan-1  C22  0.020
 FUK  plan-1  C23  0.020
 FUK  plan-1  C24  0.020
 FUK  plan-1  C26  0.020
 FUK  plan-1  C27  0.020
 FUK  plan-1  F25  0.020
 FUK  plan-1  H60  0.020
 FUK  plan-1  H61  0.020
 FUK  plan-1  H62  0.020
 FUK  plan-1  H63  0.020
 FUK  plan-2  C10  0.020
 FUK  plan-2  C13  0.020
 FUK  plan-2  C15  0.020
 FUK  plan-2  C16  0.020
 FUK  plan-2  C19  0.020
 FUK  plan-2  N8   0.020
 FUK  plan-2  N14  0.020
 FUK  plan-2  C17  0.020
 FUK  plan-2  C18  0.020
 FUK  plan-2  H56  0.020
 FUK  plan-2  H57  0.020
 FUK  plan-3  C5   0.020
 FUK  plan-3  C6   0.020
 FUK  plan-3  O7   0.020
 FUK  plan-3  N8   0.020
 FUK  plan-3  C9   0.020
 FUK  plan-3  C18  0.020

